void register_Center_class(){
{ //::SireFF::Center
typedef bp::class_< SireFF::Center, bp::bases< SireFF::Point, SireBase::Property > > Center_exposer_t;
Center_exposer_t Center_exposer = Center_exposer_t( "Center", "This point returns the center of a view of a molecule, or group\nof molecules", bp::init< >("Constructor") );
bp::scope Center_scope( Center_exposer );
Center_exposer.def( bp::init< SireMol::MoleculeView const &, bp::optional< SireBase::PropertyMap const & > >(( bp::arg("molview"), bp::arg("map")=SireBase::PropertyMap() ), "Construct to get the center of the molecule view molview using the\npassed property map to find the required properties\nThrow: SireBase::missing_property\nThrow: SireError::invalid_cast\n") );
Center_exposer.def( bp::init< SireMol::Molecules const &, bp::optional< SireBase::PropertyMap const & > >(( bp::arg("molecules"), bp::arg("map")=SireBase::PropertyMap() ), "Construct to get the center of the molecules in molecules, using the\npassed property map to find the required properties\nThrow: SireBase::missing_property\nThrow: SireError::invalid_cast\n") );
Center_exposer.def( bp::init< SireFF::Center const & >(( bp::arg("other") ), "Copy constructor") );
{ //::SireFF::Center::addForce
typedef bool ( ::SireFF::Center::*addForce_function_type)( ::SireFF::MolForceTable &,::SireMaths::Vector const & ) const;
addForce_function_type addForce_function_value( &::SireFF::Center::addForce );
Center_exposer.def(
"addForce"
, addForce_function_value
, ( bp::arg("molforces"), bp::arg("force") )
, "Decompose the force force acting on this point from the\nmolecule whose forces are in molforces and add the\nforce onto the table" );
}
{ //::SireFF::Center::addForce
typedef bool ( ::SireFF::Center::*addForce_function_type)( ::SireFF::ForceTable &,::SireMaths::Vector const & ) const;
addForce_function_type addForce_function_value( &::SireFF::Center::addForce );
Center_exposer.def(
"addForce"
, addForce_function_value
, ( bp::arg("forces"), bp::arg("force") )
, "Decompose the force force into the forces acting on\nthe molecules that contribute to this point and add those\nforces onto the table forces" );
}
{ //::SireFF::Center::contains
typedef bool ( ::SireFF::Center::*contains_function_type)( ::SireMol::MolNum ) const;
contains_function_type contains_function_value( &::SireFF::Center::contains );
Center_exposer.def(
"contains"
, contains_function_value
, ( bp::arg("molnum") )
, "Return whether or not the molecule with number molnum is\nneeded to generate this point" );
}
{ //::SireFF::Center::contains
typedef bool ( ::SireFF::Center::*contains_function_type)( ::SireMol::MolID const & ) const;
contains_function_type contains_function_value( &::SireFF::Center::contains );
Center_exposer.def(
"contains"
, contains_function_value
, ( bp::arg("molid") )
, "Return whether or not this molecule with ID molid is\nneeded to generate this point" );
}
{ //::SireFF::Center::isExtraMoleculePoint
typedef bool ( ::SireFF::Center::*isExtraMoleculePoint_function_type)( ) const;
isExtraMoleculePoint_function_type isExtraMoleculePoint_function_value( &::SireFF::Center::isExtraMoleculePoint );
Center_exposer.def(
"isExtraMoleculePoint"
, isExtraMoleculePoint_function_value
, "Return whether or not this is an extramolecular point (it is independent\nof the coordinates of atoms in any molecule, i.e. it is just a point in space)" );
}
{ //::SireFF::Center::isInterMoleculePoint
typedef bool ( ::SireFF::Center::*isInterMoleculePoint_function_type)( ) const;
isInterMoleculePoint_function_type isInterMoleculePoint_function_value( &::SireFF::Center::isInterMoleculePoint );
Center_exposer.def(
"isInterMoleculePoint"
, isInterMoleculePoint_function_value
, "Return whether or not this is an intermolecular point (it depends on\ncoordinates of atoms from than one molecule)" );
}
{ //::SireFF::Center::isIntraMoleculePoint
typedef bool ( ::SireFF::Center::*isIntraMoleculePoint_function_type)( ) const;
isIntraMoleculePoint_function_type isIntraMoleculePoint_function_value( &::SireFF::Center::isIntraMoleculePoint );
Center_exposer.def(
"isIntraMoleculePoint"
, isIntraMoleculePoint_function_value
, "Return whether this is an intramolecular point (it depends on coordinates\nof atoms in just one molecule)" );
}
{ //::SireFF::Center::molecules
typedef ::SireMol::Molecules ( ::SireFF::Center::*molecules_function_type)( ) const;
molecules_function_type molecules_function_value( &::SireFF::Center::molecules );
Center_exposer.def(
"molecules"
, molecules_function_value
, "Return all of the molecules used to generate this point" );
}
{ //::SireFF::Center::nMolecules
typedef int ( ::SireFF::Center::*nMolecules_function_type)( ) const;
nMolecules_function_type nMolecules_function_value( &::SireFF::Center::nMolecules );
Center_exposer.def(
"nMolecules"
, nMolecules_function_value
, "Return the number of molecules needed to generate this point" );
}
Center_exposer.def( bp::self != bp::self );
{ //::SireFF::Center::operator=
typedef ::SireFF::Center & ( ::SireFF::Center::*assign_function_type)( ::SireFF::Center const & ) ;
assign_function_type assign_function_value( &::SireFF::Center::operator= );
Center_exposer.def(
"assign"
, assign_function_value
, ( bp::arg("other") )
, bp::return_self< >()
, "" );
}
Center_exposer.def( bp::self == bp::self );
{ //::SireFF::Center::setSpace
typedef void ( ::SireFF::Center::*setSpace_function_type)( ::SireVol::Space const & ) ;
setSpace_function_type setSpace_function_value( &::SireFF::Center::setSpace );
Center_exposer.def(
"setSpace"
, setSpace_function_value
, ( bp::arg("space") )
, "Set the space - if there is more than one molecule, then this\npoint can only be used with a cartesian, non-periodic space" );
}
{ //::SireFF::Center::toString
typedef ::QString ( ::SireFF::Center::*toString_function_type)( ) const;
toString_function_type toString_function_value( &::SireFF::Center::toString );
Center_exposer.def(
"toString"
, toString_function_value
, "Return a string representation" );
}
{ //::SireFF::Center::typeName
typedef char const * ( *typeName_function_type )( );
typeName_function_type typeName_function_value( &::SireFF::Center::typeName );
Center_exposer.def(
"typeName"
, typeName_function_value
, "" );
}
{ //::SireFF::Center::update
typedef bool ( ::SireFF::Center::*update_function_type)( ::SireMol::MoleculeData const & ) ;
update_function_type update_function_value( &::SireFF::Center::update );
Center_exposer.def(
"update"
, update_function_value
, ( bp::arg("moldata") )
, "Update the molecules used to create this point" );
}
{ //::SireFF::Center::update
typedef bool ( ::SireFF::Center::*update_function_type)( ::SireMol::Molecules const & ) ;
update_function_type update_function_value( &::SireFF::Center::update );
Center_exposer.def(
"update"
, update_function_value
, ( bp::arg("molecules") )
, "Update the molecules used to create this point" );
}
{ //::SireFF::Center::update
typedef bool ( ::SireFF::Center::*update_function_type)( ::SireMol::MoleculeGroup const & ) ;
update_function_type update_function_value( &::SireFF::Center::update );
Center_exposer.def(
"update"
, update_function_value
, ( bp::arg("molgroup") )
, "Update the molecules used to create this point" );
}
{ //::SireFF::Center::update
typedef bool ( ::SireFF::Center::*update_function_type)( ::SireMol::MolGroupsBase const & ) ;
update_function_type update_function_value( &::SireFF::Center::update );
Center_exposer.def(
"update"
, update_function_value
, ( bp::arg("molgroups") )
, "Update the molecules used to create this point" );
}
{ //::SireFF::Center::usesMoleculesIn
typedef bool ( ::SireFF::Center::*usesMoleculesIn_function_type)( ::SireFF::ForceTable const & ) const;
usesMoleculesIn_function_type usesMoleculesIn_function_value( &::SireFF::Center::usesMoleculesIn );
Center_exposer.def(
"usesMoleculesIn"
, usesMoleculesIn_function_value
, ( bp::arg("forcetable") )
, "Return whether or not this point uses data from any of the\nmolecules in the passed forcetable" );
}
{ //::SireFF::Center::usesMoleculesIn
typedef bool ( ::SireFF::Center::*usesMoleculesIn_function_type)( ::SireMol::Molecules const & ) const;
usesMoleculesIn_function_type usesMoleculesIn_function_value( &::SireFF::Center::usesMoleculesIn );
Center_exposer.def(
"usesMoleculesIn"
, usesMoleculesIn_function_value
, ( bp::arg("molecules") )
, "Return whether or not this point uses data from any of the\nmolecules in molecules" );
}
{ //::SireFF::Center::usesMoleculesIn
typedef bool ( ::SireFF::Center::*usesMoleculesIn_function_type)( ::SireMol::MoleculeGroup const & ) const;
usesMoleculesIn_function_type usesMoleculesIn_function_value( &::SireFF::Center::usesMoleculesIn );
Center_exposer.def(
"usesMoleculesIn"
, usesMoleculesIn_function_value
, ( bp::arg("molgroup") )
, "Return whether or not this point uses data from any of the\nmolecules in the group molgroup" );
}
{ //::SireFF::Center::usesMoleculesIn
typedef bool ( ::SireFF::Center::*usesMoleculesIn_function_type)( ::SireMol::MolGroupsBase const & ) const;
usesMoleculesIn_function_type usesMoleculesIn_function_value( &::SireFF::Center::usesMoleculesIn );
Center_exposer.def(
"usesMoleculesIn"
, usesMoleculesIn_function_value
, ( bp::arg("molgroups") )
, "Return whether or not this point uses data from any of the\nmolecules in the groups in molgroups" );
}
{ //::SireFF::Center::wouldUpdate
typedef bool ( ::SireFF::Center::*wouldUpdate_function_type)( ::SireMol::MoleculeData const & ) const;
wouldUpdate_function_type wouldUpdate_function_value( &::SireFF::Center::wouldUpdate );
Center_exposer.def(
"wouldUpdate"
, wouldUpdate_function_value
, ( bp::arg("moldata") )
, "Return whether or not the passed molecule would change this point" );
}
{ //::SireFF::Center::wouldUpdate
typedef bool ( ::SireFF::Center::*wouldUpdate_function_type)( ::SireMol::Molecules const & ) const;
wouldUpdate_function_type wouldUpdate_function_value( &::SireFF::Center::wouldUpdate );
Center_exposer.def(
"wouldUpdate"
, wouldUpdate_function_value
, ( bp::arg("molecules") )
, "Return whether or not the passed molecules would change this point" );
}
{ //::SireFF::Center::wouldUpdate
typedef bool ( ::SireFF::Center::*wouldUpdate_function_type)( ::SireMol::MoleculeGroup const & ) const;
wouldUpdate_function_type wouldUpdate_function_value( &::SireFF::Center::wouldUpdate );
Center_exposer.def(
"wouldUpdate"
, wouldUpdate_function_value
, ( bp::arg("molgroup") )
, "Return whether or not the passed molecules would change this point" );
}
{ //::SireFF::Center::wouldUpdate
typedef bool ( ::SireFF::Center::*wouldUpdate_function_type)( ::SireMol::MolGroupsBase const & ) const;
wouldUpdate_function_type wouldUpdate_function_value( &::SireFF::Center::wouldUpdate );
Center_exposer.def(
"wouldUpdate"
, wouldUpdate_function_value
, ( bp::arg("molgroups") )
, "Return whether or not the passed molecules would change this point" );
}
Center_exposer.staticmethod( "typeName" );
Center_exposer.def( "__copy__", &__copy__);
Center_exposer.def( "__deepcopy__", &__copy__);
Center_exposer.def( "clone", &__copy__);
Center_exposer.def( "__rlshift__", &__rlshift__QDataStream< ::SireFF::Center >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
Center_exposer.def( "__rrshift__", &__rrshift__QDataStream< ::SireFF::Center >,
bp::return_internal_reference<1, bp::with_custodian_and_ward<1,2> >() );
Center_exposer.def( "__str__", &__str__< ::SireFF::Center > );
Center_exposer.def( "__repr__", &__str__< ::SireFF::Center > );
}
}
void register_PointRef_class(){
{ //::SireFF::PointRef
typedef bp::class_< SireFF::PointRef > PointRef_exposer_t;
PointRef_exposer_t PointRef_exposer = PointRef_exposer_t( "PointRef", bp::init< SireMol::Atom const & >(( bp::arg("atom") )) );
bp::scope PointRef_scope( PointRef_exposer );
PointRef_exposer.def( bp::init< SireMaths::Vector const & >(( bp::arg("point") )) );
PointRef_exposer.def( bp::init< SireFF::Point const & >(( bp::arg("point") )) );
PointRef_exposer.def( bp::init< SireFF::PointPtr const & >(( bp::arg("point") )) );
{ //::SireFF::PointRef::addForce
typedef bool ( ::SireFF::PointRef::*addForce_function_type )( ::SireFF::MolForceTable &,::SireMaths::Vector const & ) const;
addForce_function_type addForce_function_value( &::SireFF::PointRef::addForce );
PointRef_exposer.def(
"addForce"
, addForce_function_value
, ( bp::arg("molforces"), bp::arg("force") ) );
}
{ //::SireFF::PointRef::addForce
typedef bool ( ::SireFF::PointRef::*addForce_function_type )( ::SireFF::ForceTable &,::SireMaths::Vector const & ) const;
addForce_function_type addForce_function_value( &::SireFF::PointRef::addForce );
PointRef_exposer.def(
"addForce"
, addForce_function_value
, ( bp::arg("forces"), bp::arg("force") ) );
}
{ //::SireFF::PointRef::operator()
typedef ::SireMaths::Vector const & ( ::SireFF::PointRef::*__call___function_type )( ) const;
__call___function_type __call___function_value( &::SireFF::PointRef::operator() );
PointRef_exposer.def(
"__call__"
, __call___function_value
, bp::return_value_policy< bp::copy_const_reference >() );
}
{ //::SireFF::PointRef::point
typedef ::SireMaths::Vector const & ( ::SireFF::PointRef::*point_function_type )( ) const;
point_function_type point_function_value( &::SireFF::PointRef::point );
PointRef_exposer.def(
"point"
, point_function_value
, bp::return_value_policy< bp::copy_const_reference >() );
}
PointRef_exposer.def( "__copy__", &__copy__);
PointRef_exposer.def( "__deepcopy__", &__copy__);
PointRef_exposer.def( "clone", &__copy__);
PointRef_exposer.def( "__str__", &pvt_get_name);
PointRef_exposer.def( "__repr__", &pvt_get_name);
}
}
